CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184973_s0 (99659)

Formula C₁₆H₁₆O₉

MW 352.3

InChIKey NMDBDOCFHJQTBA-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.62

logP -0.7982

PSA 146.66

MR 81.6052

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -316.2352

PM7_Total_Energy_ev -4837.74328

PM7_Electronic_Energy_ev -34773.61782

PM7_Dipole_Debye 1.71278

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.486

PM7_LUMO_Energy_ev -0.924

PM7_COSMO_Area_square_ang 336.66

PM7_COSMO_Volue_cubic_ang 381

PM7_Electron_Affinity_ev 0.924

PM7_Ionization_Energy_ev 9.486

PM7_Energy_Gap_ev 8.562

PM7_Global_Hardness_ev 4.281

PM7_Global_Softness_ev 0.233590282644242

PM7_Chemical_Potential_ev -5.205

PM7_Electronigativity_ev 5.205

PM7_Back_Donation_Energy_ev -1.07025

PM7_Electrophilicity_ev 3.1642168885774353

OPENEYE_Name (2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-[(1-oxoisochromen-3-yl)methoxy]tetrahydropyran-2-carboxylic acid

SMILES c1ccc2c(c1)cc(oc2=O)COC3C(C(C(C(O3)C(=O)O)O)O)O

Canonical_SMILES OC(=O)[C@H]1O[C@H](OCc2cc3ccccc3c(=O)o2)[C@H]([C@@H]([C@@H]1O)O)O

InChI 1/C16H16O9/c17-10-11(18)13(14(20)21)25-16(12(10)19)23-6-8-5-7-3-1-2-4-9(7)15(22)24-8/h1-5,10-13,16-19H,6H2,(H,20,21)/f/h20H

InChI_3D 1S/C16H16O9/c17-10-11(18)13(14(20)21)25-16(12(10)19)23-6-8-5-7-3-1-2-4-9(7)15(22)24-8/h1-5,10-13,16-19H,6H2,(H,20,21)/t10-,11+,12+,13+,16+/m1/s1

AuxInfo 1/1/N:1,2,3,4,7,16,5,9,6,13,12,14,11,10,8,15,23,22,24,18,21,17,25,19,20/E:(20,21)/F:1,2,3,4,7,16,5,9,6,13,12,14,11,10,8,15,23,22,24,21,18,17,25,19,20/rA:41cCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;d7;;s10;s11;s12;s13;s14;s9;d8;d10;s8s9;s11s15;s10;s12;s13;s14;s15s16;s1;s2;s3;s4;s7;s11;s12;s13;s14;s15;s16;s16;s21;s22;s23;s24;/rC:;0,1.0057,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;2.6026,-.5032,0;2.6052,1.5109,0;3.4761,-.0036,0;4.7871,-3.3983,0;5.771,-3.2196,0;6.7612,-3.3929,0;7.4008,-2.6241,0;7.0603,-1.6839,0;6.0702,-1.5105,0;4.3408,-.5059,0;2.6051,2.5109,0;4.1404,-2.6356,0;3.4774,1.0034,0;5.4205,-2.2775,0;4.45,-4.3398,0;8.2795,-4.263,0;8.9161,-1.7487,0;7.0598,.0661,0;5.2055,-1.0082,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;5.7726,-3.7196,0;6.5912,-3.8631,0;7.723,-3.0064,0;7.5528,-1.5974,0;6.2415,-1.0408,0;4.5919,-.0736,0;4.0896,-.9383,0;3.9581,-4.4292,0;8.2811,-4.763,0;9.3492,-1.9986,0;7.4927,.3163,0;

Duplicates ChEBI184973_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184973_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184973_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184973_s0.sdf

Formula	C₁₆H₁₆O₉
MW	352.3
InChIKey	NMDBDOCFHJQTBA-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.62
logP	-0.7982
PSA	146.66
MR	81.6052
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-316.2352
PM7_Total_Energy_ev	-4837.74328
PM7_Electronic_Energy_ev	-34773.61782
PM7_Dipole_Debye	1.71278
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.486
PM7_LUMO_Energy_ev	-0.924
PM7_COSMO_Area_square_ang	336.66
PM7_COSMO_Volue_cubic_ang	381
PM7_Electron_Affinity_ev	0.924
PM7_Ionization_Energy_ev	9.486
PM7_Energy_Gap_ev	8.562
PM7_Global_Hardness_ev	4.281
PM7_Global_Softness_ev	0.233590282644242
PM7_Chemical_Potential_ev	-5.205
PM7_Electronigativity_ev	5.205
PM7_Back_Donation_Energy_ev	-1.07025
PM7_Electrophilicity_ev	3.1642168885774353
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-[(1-oxoisochromen-3-yl)methoxy]tetrahydropyran-2-carboxylic acid
SMILES	c1ccc2c(c1)cc(oc2=O)COC3C(C(C(C(O3)C(=O)O)O)O)O
Canonical_SMILES	OC(=O)[C@H]1O[C@H](OCc2cc3ccccc3c(=O)o2)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C16H16O9/c17-10-11(18)13(14(20)21)25-16(12(10)19)23-6-8-5-7-3-1-2-4-9(7)15(22)24-8/h1-5,10-13,16-19H,6H2,(H,20,21)/f/h20H
InChI_3D	1S/C16H16O9/c17-10-11(18)13(14(20)21)25-16(12(10)19)23-6-8-5-7-3-1-2-4-9(7)15(22)24-8/h1-5,10-13,16-19H,6H2,(H,20,21)/t10-,11+,12+,13+,16+/m1/s1
AuxInfo	1/1/N:1,2,3,4,7,16,5,9,6,13,12,14,11,10,8,15,23,22,24,18,21,17,25,19,20/E:(20,21)/F:1,2,3,4,7,16,5,9,6,13,12,14,11,10,8,15,23,22,24,21,18,17,25,19,20/rA:41cCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;d7;;s10;s11;s12;s13;s14;s9;d8;d10;s8s9;s11s15;s10;s12;s13;s14;s15s16;s1;s2;s3;s4;s7;s11;s12;s13;s14;s15;s16;s16;s21;s22;s23;s24;/rC:;0,1.0057,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;2.6026,-.5032,0;2.6052,1.5109,0;3.4761,-.0036,0;4.7871,-3.3983,0;5.771,-3.2196,0;6.7612,-3.3929,0;7.4008,-2.6241,0;7.0603,-1.6839,0;6.0702,-1.5105,0;4.3408,-.5059,0;2.6051,2.5109,0;4.1404,-2.6356,0;3.4774,1.0034,0;5.4205,-2.2775,0;4.45,-4.3398,0;8.2795,-4.263,0;8.9161,-1.7487,0;7.0598,.0661,0;5.2055,-1.0082,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;5.7726,-3.7196,0;6.5912,-3.8631,0;7.723,-3.0064,0;7.5528,-1.5974,0;6.2415,-1.0408,0;4.5919,-.0736,0;4.0896,-.9383,0;3.9581,-4.4292,0;8.2811,-4.763,0;9.3492,-1.9986,0;7.4927,.3163,0;
Duplicates	ChEBI184973_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184973_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184973_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184973_s0.sdf